@MOLECULE DB06858 65 67 1 SMALL USER_CHARGES @ATOM 1 O1 -6.2005 2.5458 5.2365 O.2 1 noname -0.2904 2 C1 -5.4144 1.9165 5.9772 C.2 1 noname 0.0474 3 N1 -5.1888 2.1604 7.4003 N.3 1 noname -0.0715 4 C2 -4.5083 0.7433 5.5539 C.3 1 noname 0.0907 5 C3 -6.3341 2.9036 7.9272 C.3 1 noname 0.0278 6 N2 -4.7494 0.1212 4.2584 N.3 1 noname -0.0572 7 C4 -3.0571 1.1732 5.2729 C.3 1 noname -0.0274 8 C5 -5.9255 3.5476 9.1744 C.2 1 noname -0.0443 9 C6 -6.0650 -0.4233 3.9156 C.2 1 noname 0.0523 10 C7 -3.7060 -0.8931 4.2051 C.3 1 noname 0.0067 11 C8 -2.5089 0.0390 4.3927 C.3 1 noname -0.0379 12 C9 -5.9237 2.8107 10.4100 C.2 1 noname -0.0439 13 C10 -5.4933 4.9121 9.1037 C.2 1 noname -0.0439 14 O2 -6.8065 -1.2021 4.5530 O.2 1 noname -0.2896 15 C11 -6.2700 0.2431 2.5400 C.3 1 noname 0.0704 16 C12 -5.4619 3.4547 11.5985 C.2 1 noname -0.0343 17 C13 -5.0288 5.5582 10.2903 C.2 1 noname -0.0343 18 N3 -7.5920 -0.2131 2.1466 N.3 1 noname -0.3060 19 C14 -5.0189 4.8161 11.5157 C.2 1 noname -0.0251 20 C15 -7.7776 -0.2380 0.7107 C.3 1 noname 0.0073 21 C16 -4.5715 5.4270 12.6454 C.2 1 noname -0.0768 22 C17 -9.2472 0.2286 0.6862 C.3 1 noname -0.0377 23 C18 -7.4502 -1.6792 0.2472 C.3 1 noname -0.0377 24 N4 -4.1717 6.6369 12.6003 N.2 1 noname -0.2746 25 N5 -4.5512 4.7724 13.7799 N.3 1 noname -0.1374 26 C19 -9.8954 0.5064 -0.6781 C.3 1 noname -0.0518 27 C20 -7.6351 -1.9779 -1.2570 C.3 1 noname -0.0518 28 C21 -10.7353 -0.6885 -1.0946 C.3 1 noname -0.0532 29 C22 -9.0135 -2.5455 -1.6491 C.3 1 noname -0.0532 30 C23 -9.9792 -1.4649 -2.2030 C.3 1 noname -0.0533 31 H1 -4.3802 1.8659 7.9290 H 1 noname 0.1314 32 H2 -4.7229 0.0509 6.3679 H 1 noname 0.0568 33 H3 -6.5548 3.6984 7.2148 H 1 noname 0.0483 34 H4 -7.1006 2.1717 8.1819 H 1 noname 0.0483 35 H5 -3.0846 2.0823 4.6721 H 1 noname 0.0288 36 H6 -2.5122 1.1601 6.2169 H 1 noname 0.0288 37 H7 -3.8088 -1.5433 5.0738 H 1 noname 0.0436 38 H8 -3.6885 -1.3213 3.2029 H 1 noname 0.0436 39 H9 -2.2568 0.4595 3.4192 H 1 noname 0.0280 40 H10 -1.7537 -0.4981 4.9665 H 1 noname 0.0280 41 H11 -6.2680 1.7771 10.4452 H 1 noname 0.0626 42 H12 -5.5175 5.4527 8.1576 H 1 noname 0.0626 43 H13 -6.3283 1.3232 2.6743 H 1 noname 0.0525 44 H14 -5.5584 -0.1803 1.8312 H 1 noname 0.0525 45 H15 -5.4478 2.9192 12.5477 H 1 noname 0.0630 46 H16 -4.6899 6.5938 10.2614 H 1 noname 0.0630 47 H17 -8.3088 -0.4852 2.8041 H 1 noname 0.1229 48 H18 -7.1448 0.3901 0.0837 H 1 noname 0.0464 49 H19 -9.8146 -0.6052 1.0998 H 1 noname 0.0282 50 H20 -9.2454 1.1924 1.1954 H 1 noname 0.0282 51 H21 -6.3841 -1.8068 0.4350 H 1 noname 0.0282 52 H22 -8.1734 -2.3165 0.7561 H 1 noname 0.0282 53 H23 -4.0556 6.9884 13.5400 H 1 noname 0.1888 54 H24 -3.6689 4.5200 14.2017 H 1 noname 0.1257 55 H25 -5.4180 4.5200 14.2328 H 1 noname 0.1257 56 H26 -10.5860 1.3381 -0.5385 H 1 noname 0.0267 57 H27 -9.0864 0.5858 -1.4042 H 1 noname 0.0267 58 H28 -7.5645 -1.0125 -1.7580 H 1 noname 0.0267 59 H29 -6.9189 -2.7661 -1.4891 H 1 noname 0.0267 60 H30 -10.7978 -1.3432 -0.2254 H 1 noname 0.0266 61 H31 -11.6452 -0.2886 -1.5423 H 1 noname 0.0266 62 H32 -8.8286 -3.2368 -2.4713 H 1 noname 0.0266 63 H33 -9.4618 -2.9068 -0.7236 H 1 noname 0.0266 64 H34 -10.7425 -2.0044 -2.7638 H 1 noname 0.0266 65 H35 -9.3502 -0.7306 -2.7063 H 1 noname 0.0266 @BOND 1 1 2 2 2 2 3 1 3 4 2 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 8 1 8 6 9 1 9 6 10 1 10 7 11 1 11 8 12 2 12 8 13 1 13 9 14 2 14 9 15 1 15 10 11 1 16 12 16 1 17 13 17 2 18 15 18 1 19 16 19 2 20 17 19 1 21 18 20 1 22 19 21 1 23 20 22 1 24 20 23 1 25 21 24 2 26 21 25 1 27 22 26 1 28 23 27 1 29 26 28 1 30 27 29 1 31 28 30 1 32 29 30 1 33 3 31 1 34 4 32 1 35 5 33 1 36 5 34 1 37 7 35 1 38 7 36 1 39 10 37 1 40 10 38 1 41 11 39 1 42 11 40 1 43 12 41 1 44 13 42 1 45 15 43 1 46 15 44 1 47 16 45 1 48 17 46 1 49 18 47 1 50 20 48 1 51 22 49 1 52 22 50 1 53 23 51 1 54 23 52 1 55 24 53 1 56 25 54 1 57 25 55 1 58 26 56 1 59 26 57 1 60 27 58 1 61 27 59 1 62 28 60 1 63 28 61 1 64 29 62 1 65 29 63 1 66 30 64 1 67 30 65 1 @SUBSTRUCTURE 1 noname 1